Geometry & MOs

Info

ID:	446020
PubChem CID:	135271617
Reduced:	N3O3C11H14 (2)
Stoich.:	A3B3C11D14 (2)
Weight, g/mol:	517.196134
ΔH_f, kcal/mol:	-185.98
Dipole, Da:	5.22
IP(EA), eV:	-8.8(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate

Drug info:

PubChemData

Smile

CCCCNC(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)O)O)O

DOS

IR

Vibrations